CP2K Open Source Molecular Dynamics

User Tools

Site Tools

Trace:
exercises:2015_ethz_mmm:monte_carlo_ice

Differences

This shows you the differences between two versions of the page.

Link to this comparison view

Both sides previous revisionPrevious revision
Next revisionBoth sides next revision
exercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 14:53] – scleliaexercises:2015_ethz_mmm:monte_carlo_ice [2015/03/18 15:11] – sclelia
Line 88: Line 88:
 Before you can run the python-script you have to load a newer python-module and set the executable-bit: Before you can run the python-script you have to load a newer python-module and set the executable-bit:
 <code> <code>
-you@brutusX ~$ module load new python/2.7.6 +you@eulerX ~$ module load python/2.7.6 
-you@brutusX ~$ chmod +x calc_dielectric_constant.py +you@eulerX ~$ chmod +x calc_dielectric_constant.py 
-you@brutusX ~$ ./calc_dielectric_constant.py 200 tmc_trajectory_T200.00.dip_cl+you@eulerX ~$ ./calc_dielectric_constant.py 200 tmc_trajectory_T200.00.dip_cl
 </code> </code>
 </note> </note>
Line 97: Line 97:
 You can gather more samples by launching multiple independent runs in parallel with different random number seeds. The seed is given by the ''RND_DETERMINISTIC'' keyword. The gathered trajectories can then be analyzed collectively with the python-script: You can gather more samples by launching multiple independent runs in parallel with different random number seeds. The seed is given by the ''RND_DETERMINISTIC'' keyword. The gathered trajectories can then be analyzed collectively with the python-script:
 <code> <code>
-you@brutusX ~$ ./calc_dielectric_constant.py 200 trj_1_T200.00.dip_cl trj_1_T200.00.dip_cl ...+you@eulersX ~$ ./calc_dielectric_constant.py 200 trj_1_T200.00.dip_cl trj_1_T200.00.dip_cl ...
 </code> </code>
 <note tip> <note tip>
exercises/2015_ethz_mmm/monte_carlo_ice.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1